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    Zurletrectinib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Zurletrectinib [usan], Zvq44e2h6v, Icp-723, Zurletrectinib [inn], Chembl5095426, Schembl23368572
    Molecular Formula
    C19H19F2N7O2
    Molecular Weight
    415.4  g/mol
    InChI Key
    OIBWCYRRWAMTRW-ITDIGPHOSA-N
    FDA UNII
    ZVQ44E2H6V
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S,6R,14S)-4,9-difluoro-14-methyl-13-oxa-2,11,16,18,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-one
    2.1.2 InChI
    InChI=1S/C19H19F2N7O2/c1-10-6-23-19(29)25-14-8-24-28-3-2-16(26-17(14)28)27-9-12(21)5-15(27)13-4-11(20)7-22-18(13)30-10/h2-4,7-8,10,12,15H,5-6,9H2,1H3,(H2,23,25,29)/t10-,12-,15+/m0/s1
    2.1.3 InChI Key
    OIBWCYRRWAMTRW-ITDIGPHOSA-N
    2.1.4 Canonical SMILES
    CC1CNC(=O)NC2=C3N=C(C=CN3N=C2)N4CC(CC4C5=C(O1)N=CC(=C5)F)F
    2.1.5 Isomeric SMILES
    C[C@H]1CNC(=O)NC2=C3N=C(C=CN3N=C2)N4C[C@H](C[C@@H]4C5=C(O1)N=CC(=C5)F)F
    2.2 Other Identifiers
    2.2.1 UNII
    ZVQ44E2H6V
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Zurletrectinib [usan]

    2. Zvq44e2h6v

    3. Icp-723

    4. Zurletrectinib [inn]

    5. Chembl5095426

    6. Schembl23368572

    7. Gtpl12389

    8. 2403703-30-8

    9. Example 1 [us20210147445a1]

    10. Hy-148811

    11. Cs-0641351

    12. 10h-5,7-ethenopyrazolo[4,3-g]pyrido[3,2-m]pyrrolo[1,2-k][1,4,6,9,11]oxatetraazacyclotetradecin-11(12h)-one, 2,18-difluoro-1,2,3,13,14,19b-hexahydro-14-methyl-,(2s,14s,19br)-

    2.4 Create Date
    2021-08-21
    3 Chemical and Physical Properties
    Molecular Weight 415.4 g/mol
    Molecular Formula C19H19F2N7O2
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count0
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area96.7
    Heavy Atom Count30
    Formal Charge0
    Complexity738
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1